(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
Formula:C19H13N3O2BrClS
Mutagenic:low
Tumorigenic:none
Reproductive Effective:low
(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide |
| MolecularFormula | C19H13N3O2BrClS |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c1cc(Br)cc(Cl)c1O |
| InChI | InChI=1S/C19H13BrClN3O2S/c20-12-6-10(17(25)15(21)7-12)5-11(8-22)18(26)24-19-14(9-23)13-3-1-2-4-16(13)27-19/h5-7,25H,1-4H2,(H,24,26) |
| InChIK | CIQOYLASEJOSTQ-UHFFFAOYSA-N |
| TotalMolweight | 462.754 |
| Molweight | 462.754 |
| MonoisotopicMass | 460.960035 |
| CLogP | 5.0224 |
| CLogS | -7.069 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 308.24 |
| Relative PSA | 0.27602 |
| PolarSurfaceArea | 125.15 |
| Druglikeness | -6.91 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide | 2 - (E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
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